An adsorbed surface species. More...

#include <AdsorbateThermo.h>

Inheritance diagram for Adsorbate:

Collaboration diagram for Adsorbate:

Public Member Functions
	Adsorbate ()
	Empty constructor. More...

	Adsorbate (size_t n, doublereal tlow, doublereal thigh, doublereal pref, const doublereal *coeffs)
	Full Constructor. More...

	Adsorbate (double tlow, double thigh, double pref, const double *coeffs)
	Full Constructor. More...

	Adsorbate (const Adsorbate &b)
	Copy Constructor. More...

virtual SpeciesThermoInterpType *	duplMyselfAsSpeciesThermoInterpType () const

virtual int	reportType () const
	Returns an integer representing the type of parameterization. More...

void	updatePropertiesTemp (const doublereal temp, doublereal cp_R, doublereal h_RT, doublereal *s_R) const
	Compute the reference-state property of one species. More...

void	reportParameters (size_t &n, int &type, doublereal &tlow, doublereal &thigh, doublereal &pref, doublereal *const coeffs) const
	This utility function reports back the type of parameterization and all of the parameters for the species, index. More...

Public Member Functions inherited from SpeciesThermoInterpType
	SpeciesThermoInterpType (size_t n, doublereal tlow, doublereal thigh, doublereal pref)

	SpeciesThermoInterpType (double tlow, double thigh, double pref)

	SpeciesThermoInterpType (const SpeciesThermoInterpType &b)

virtual doublereal	minTemp () const
	Returns the minimum temperature that the thermo parameterization is valid. More...

virtual doublereal	maxTemp () const
	Returns the maximum temperature that the thermo parameterization is valid. More...

virtual doublereal	refPressure () const
	Returns the reference pressure (Pa) More...

virtual void	validate (const std::string &name)
	Check for problems with the parameterization, and generate warnings or throw and exception if any are found. More...

virtual size_t	speciesIndex () const
	Returns an integer representing the species index. More...

virtual void	setIndex (size_t index)

virtual size_t	temperaturePolySize () const
	Number of terms in the temperature polynomial for this parameterization. More...

virtual void	updateTemperaturePoly (double T, double *T_poly) const
	Given the temperature T, compute the terms of the temperature polynomial T_poly. More...

virtual void	updateProperties (const doublereal tempPoly, doublereal cp_R, doublereal h_RT, doublereal s_R) const
	Update the properties for this species, given a temperature polynomial. More...

virtual void	modifyParameters (doublereal *coeffs)
	Modify parameters for the standard state. More...

virtual doublereal	reportHf298 (doublereal *const h298=0) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...

virtual void	modifyOneHf298 (const size_t k, const doublereal Hf298New)
	Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More...

Protected Member Functions
doublereal	_energy_RT (double T) const

doublereal	_free_energy_RT (double T) const

doublereal	_entropy_R (double T) const

Protected Attributes
size_t	m_nFreqs

vector_fp	m_freq
	array of vib frequencies More...

doublereal	m_be

Protected Attributes inherited from SpeciesThermoInterpType
doublereal	m_lowT
	lowest valid temperature More...

doublereal	m_highT
	Highest valid temperature. More...

doublereal	m_Pref
	Reference state pressure. More...

size_t	m_index
	species index More...

Detailed Description

An adsorbed surface species.

This class is designed specifically for use by the class GeneralSpeciesThermo. It implements a model for the thermodynamic properties of a molecule that can be modeled as a set of independent quantum harmonic oscillators.

Definition at line 29 of file AdsorbateThermo.h.

Constructor & Destructor Documentation

Adsorbate ( )

inline

Empty constructor.

Definition at line 34 of file AdsorbateThermo.h.

Adsorbate	(	size_t	n,
		doublereal	tlow,
		doublereal	thigh,
		doublereal	pref,
		const doublereal *	coeffs
	)

inline

Full Constructor.

Parameters

n	Species index
tlow	output - Minimum temperature
thigh	output - Maximum temperature
pref	output - reference pressure (Pa).

Deprecated:: Use the constructor which does not require the species index. To be removed after Cantera 2.2.

Definition at line 47 of file AdsorbateThermo.h.

References Adsorbate::m_freq.

Adsorbate	(	double	tlow,
		double	thigh,
		double	pref,
		const double *	coeffs
	)

inline

Full Constructor.

Parameters

tlow	output - Minimum temperature
thigh	output - Maximum temperature
pref	output - reference pressure (Pa).

Definition at line 63 of file AdsorbateThermo.h.

References Adsorbate::m_freq.

Adsorbate ( const Adsorbate & b )

inline

Copy Constructor.

Definition at line 73 of file AdsorbateThermo.h.

References Adsorbate::m_freq.

Member Function Documentation

virtual int reportType ( ) const

inlinevirtual

Returns an integer representing the type of parameterization.

Implements SpeciesThermoInterpType.

Definition at line 86 of file AdsorbateThermo.h.

References ADSORBATE.

void updatePropertiesTemp	(	const doublereal	temp,
		doublereal *	cp_R,
		doublereal *	h_RT,
		doublereal *	s_R
	)		const

inlinevirtual

Compute the reference-state property of one species.

Given temperature T in K, this method updates the values of the non-dimensional heat capacity at constant pressure, enthalpy, and entropy, at the reference pressure, Pref of one of the species. The species index is used to reference into the cp_R, h_RT, and s_R arrays.

Parameters

temp	Temperature (Kelvin)
cp_R	Vector of Dimensionless heat capacities. (length m_kk).
h_RT	Vector of Dimensionless enthalpies. (length m_kk).
s_R	Vector of Dimensionless entropies. (length m_kk).

Implements SpeciesThermoInterpType.

Definition at line 90 of file AdsorbateThermo.h.

References SpeciesThermoInterpType::m_index.

void reportParameters	(	size_t &	index,
		int &	type,
		doublereal &	minTemp,
		doublereal &	maxTemp,
		doublereal &	refPressure,
		doublereal *const	coeffs
	)		const

inlinevirtual

This utility function reports back the type of parameterization and all of the parameters for the species, index.

All parameters are output variables

Parameters

index	Species index
type	Integer type of the standard type
minTemp	output - Minimum temperature
maxTemp	output - Maximum temperature
refPressure	output - reference pressure (Pa).
coeffs	Vector of coefficients used to set the parameters for the standard state.

Implements SpeciesThermoInterpType.

Definition at line 100 of file AdsorbateThermo.h.

References ADSORBATE, Adsorbate::m_freq, SpeciesThermoInterpType::m_highT, SpeciesThermoInterpType::m_index, SpeciesThermoInterpType::m_lowT, and SpeciesThermoInterpType::m_Pref.

Member Data Documentation

vector_fp m_freq

protected

array of vib frequencies

Definition at line 119 of file AdsorbateThermo.h.

Referenced by Adsorbate::Adsorbate(), and Adsorbate::reportParameters().

The documentation for this class was generated from the following file:

AdsorbateThermo.h

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation